USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 THR OG1 : rot 40:sc= 0.177 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 7 THR OG1 : rot -6:sc= 0.425 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -165:sc= 0 (180deg=-0.529) USER MOD Single : A 27 SER OG : rot -166:sc= 1.19 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -6:sc= 0.958 USER MOD Single : A 34 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.00496) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -10.681 5.521 -1.734 1.00 0.00 N ATOM 21 CA THR A 3 -10.127 4.221 -1.258 1.00 0.00 C ATOM 22 C THR A 3 -10.360 3.092 -2.299 1.00 0.00 C ATOM 23 O THR A 3 -11.497 2.694 -2.565 1.00 0.00 O ATOM 24 CB THR A 3 -10.718 3.918 0.141 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.479 5.015 1.022 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.089 2.714 0.826 1.00 0.00 C ATOM 0 HA THR A 3 -9.044 4.282 -1.155 1.00 0.00 H new ATOM 0 HB THR A 3 -11.776 3.728 -0.039 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.603 5.857 0.537 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.555 2.565 1.800 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.240 1.826 0.212 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.021 2.887 0.957 1.00 0.00 H new ATOM 34 N GLY A 4 -9.255 2.602 -2.874 1.00 0.00 N ATOM 35 CA GLY A 4 -9.287 1.595 -3.954 1.00 0.00 C ATOM 36 C GLY A 4 -8.972 0.161 -3.485 1.00 0.00 C ATOM 37 O GLY A 4 -7.782 -0.106 -3.297 1.00 0.00 O ATOM 0 H GLY A 4 -8.313 2.889 -2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.273 1.606 -4.418 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.570 1.880 -4.724 1.00 0.00 H new ATOM 41 N PRO A 5 -9.937 -0.784 -3.315 1.00 0.00 N ATOM 42 CA PRO A 5 -9.629 -2.179 -2.863 1.00 0.00 C ATOM 43 C PRO A 5 -9.039 -3.096 -3.968 1.00 0.00 C ATOM 44 O PRO A 5 -9.698 -3.404 -4.965 1.00 0.00 O ATOM 45 CB PRO A 5 -11.017 -2.674 -2.361 1.00 0.00 C ATOM 46 CG PRO A 5 -12.042 -1.892 -3.210 1.00 0.00 C ATOM 47 CD PRO A 5 -11.392 -0.509 -3.376 1.00 0.00 C ATOM 0 HA PRO A 5 -8.844 -2.203 -2.107 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.127 -3.750 -2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.148 -2.473 -1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.215 -2.372 -4.173 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.008 -1.824 -2.710 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.671 -0.048 -4.324 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.702 0.175 -2.586 1.00 0.00 H new ATOM 55 N GLN A 6 -7.798 -3.555 -3.755 1.00 0.00 N ATOM 56 CA GLN A 6 -7.109 -4.479 -4.704 1.00 0.00 C ATOM 57 C GLN A 6 -7.400 -5.985 -4.339 1.00 0.00 C ATOM 58 O GLN A 6 -8.498 -6.321 -3.883 1.00 0.00 O ATOM 59 CB GLN A 6 -5.607 -4.091 -4.735 1.00 0.00 C ATOM 60 CG GLN A 6 -5.298 -2.658 -5.228 1.00 0.00 C ATOM 61 CD GLN A 6 -3.812 -2.311 -5.261 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.919 -3.077 -4.907 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.491 -1.116 -5.690 1.00 0.00 N ATOM 0 H GLN A 6 -7.240 -3.309 -2.937 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.495 -4.376 -5.718 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.199 -4.206 -3.731 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.080 -4.798 -5.376 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.710 -2.534 -6.229 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.811 -1.946 -4.582 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.220 -0.468 -5.988 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.512 -0.833 -5.727 1.00 0.00 H new ATOM 72 N THR A 7 -6.480 -6.931 -4.583 1.00 0.00 N ATOM 73 CA THR A 7 -6.629 -8.346 -4.109 1.00 0.00 C ATOM 74 C THR A 7 -5.218 -8.918 -3.768 1.00 0.00 C ATOM 75 O THR A 7 -4.676 -9.769 -4.479 1.00 0.00 O ATOM 76 CB THR A 7 -7.430 -9.173 -5.148 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.689 -8.552 -5.410 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.772 -10.583 -4.681 1.00 0.00 C ATOM 0 H THR A 7 -5.620 -6.758 -5.104 1.00 0.00 H new ATOM 0 HA THR A 7 -7.212 -8.398 -3.190 1.00 0.00 H new ATOM 0 HB THR A 7 -6.780 -9.220 -6.022 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.813 -7.794 -4.801 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.332 -11.099 -5.461 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.853 -11.130 -4.472 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.376 -10.530 -3.775 1.00 0.00 H new ATOM 86 N THR A 8 -4.606 -8.394 -2.690 1.00 0.00 N ATOM 87 CA THR A 8 -3.165 -8.631 -2.394 1.00 0.00 C ATOM 88 C THR A 8 -2.828 -8.334 -0.899 1.00 0.00 C ATOM 89 O THR A 8 -3.077 -7.235 -0.391 1.00 0.00 O ATOM 90 CB THR A 8 -2.238 -7.886 -3.404 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.871 -8.114 -3.076 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.434 -6.384 -3.554 1.00 0.00 C ATOM 0 H THR A 8 -5.079 -7.804 -2.006 1.00 0.00 H new ATOM 0 HA THR A 8 -2.963 -9.693 -2.537 1.00 0.00 H new ATOM 0 HB THR A 8 -2.530 -8.316 -4.362 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.298 -7.644 -3.717 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.726 -5.996 -4.286 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.451 -6.182 -3.890 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.266 -5.897 -2.593 1.00 0.00 H new ATOM 100 N CYS A 9 -2.226 -9.320 -0.211 1.00 0.00 N ATOM 101 CA CYS A 9 -1.684 -9.154 1.155 1.00 0.00 C ATOM 102 C CYS A 9 -0.346 -8.368 1.243 1.00 0.00 C ATOM 103 O CYS A 9 -0.340 -7.265 1.796 1.00 0.00 O ATOM 104 CB CYS A 9 -1.628 -10.550 1.816 1.00 0.00 C ATOM 105 SG CYS A 9 -3.236 -10.900 2.551 1.00 0.00 S ATOM 0 H CYS A 9 -2.100 -10.260 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.359 -8.506 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.376 -11.310 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.849 -10.577 2.578 1.00 0.00 H new ATOM 110 N GLN A 10 0.770 -8.906 0.718 1.00 0.00 N ATOM 111 CA GLN A 10 2.104 -8.241 0.801 1.00 0.00 C ATOM 112 C GLN A 10 2.315 -7.103 -0.247 1.00 0.00 C ATOM 113 O GLN A 10 3.124 -7.199 -1.174 1.00 0.00 O ATOM 114 CB GLN A 10 3.219 -9.317 0.829 1.00 0.00 C ATOM 115 CG GLN A 10 3.342 -10.254 -0.390 1.00 0.00 C ATOM 116 CD GLN A 10 4.491 -11.246 -0.263 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.352 -12.330 0.293 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.656 -10.926 -0.773 1.00 0.00 N ATOM 0 H GLN A 10 0.785 -9.801 0.229 1.00 0.00 H new ATOM 0 HA GLN A 10 2.156 -7.695 1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.174 -8.807 0.958 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.066 -9.936 1.713 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.408 -10.802 -0.516 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.484 -9.655 -1.289 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.780 -10.026 -1.237 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.438 -11.577 -0.706 1.00 0.00 H new ATOM 127 N ALA A 11 1.573 -6.000 -0.069 1.00 0.00 N ATOM 128 CA ALA A 11 1.424 -4.967 -1.120 1.00 0.00 C ATOM 129 C ALA A 11 2.290 -3.710 -0.867 1.00 0.00 C ATOM 130 O ALA A 11 1.801 -2.639 -0.492 1.00 0.00 O ATOM 131 CB ALA A 11 -0.082 -4.688 -1.192 1.00 0.00 C ATOM 0 H ALA A 11 1.064 -5.795 0.791 1.00 0.00 H new ATOM 0 HA ALA A 11 1.799 -5.313 -2.083 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.276 -3.930 -1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.610 -5.605 -1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.432 -4.330 -0.224 1.00 0.00 H new ATOM 137 N ALA A 12 3.597 -3.845 -1.141 1.00 0.00 N ATOM 138 CA ALA A 12 4.574 -2.743 -0.963 1.00 0.00 C ATOM 139 C ALA A 12 4.400 -1.520 -1.908 1.00 0.00 C ATOM 140 O ALA A 12 4.450 -0.388 -1.430 1.00 0.00 O ATOM 141 CB ALA A 12 5.973 -3.368 -1.068 1.00 0.00 C ATOM 0 H ALA A 12 4.010 -4.710 -1.489 1.00 0.00 H new ATOM 0 HA ALA A 12 4.401 -2.296 0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.728 -2.592 -0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.094 -4.121 -0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.091 -3.835 -2.046 1.00 0.00 H new ATOM 147 N MET A 13 4.145 -1.739 -3.207 1.00 0.00 N ATOM 148 CA MET A 13 3.842 -0.650 -4.174 1.00 0.00 C ATOM 149 C MET A 13 2.492 0.117 -3.910 1.00 0.00 C ATOM 150 O MET A 13 2.468 1.347 -3.978 1.00 0.00 O ATOM 151 CB MET A 13 3.848 -1.211 -5.621 1.00 0.00 C ATOM 152 CG MET A 13 5.172 -1.825 -6.099 1.00 0.00 C ATOM 153 SD MET A 13 5.371 -3.501 -5.471 1.00 0.00 S ATOM 154 CE MET A 13 7.014 -3.870 -6.106 1.00 0.00 C ATOM 0 H MET A 13 4.141 -2.670 -3.625 1.00 0.00 H new ATOM 0 HA MET A 13 4.632 0.088 -4.035 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.069 -1.970 -5.699 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.577 -0.405 -6.303 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.199 -1.836 -7.189 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.005 -1.207 -5.765 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.301 -4.879 -5.809 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.008 -3.800 -7.194 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.730 -3.155 -5.701 1.00 0.00 H new ATOM 164 N CYS A 14 1.420 -0.619 -3.570 1.00 0.00 N ATOM 165 CA CYS A 14 0.146 -0.042 -3.068 1.00 0.00 C ATOM 166 C CYS A 14 0.274 0.849 -1.796 1.00 0.00 C ATOM 167 O CYS A 14 -0.178 1.996 -1.807 1.00 0.00 O ATOM 168 CB CYS A 14 -0.753 -1.268 -2.817 1.00 0.00 C ATOM 169 SG CYS A 14 -2.393 -0.816 -2.250 1.00 0.00 S ATOM 0 H CYS A 14 1.406 -1.637 -3.633 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.260 0.656 -3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.837 -1.847 -3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.282 -1.914 -2.076 1.00 0.00 H new ATOM 174 N GLU A 15 0.921 0.333 -0.739 1.00 0.00 N ATOM 175 CA GLU A 15 1.220 1.109 0.487 1.00 0.00 C ATOM 176 C GLU A 15 2.250 2.277 0.325 1.00 0.00 C ATOM 177 O GLU A 15 2.022 3.343 0.899 1.00 0.00 O ATOM 178 CB GLU A 15 1.680 0.133 1.598 1.00 0.00 C ATOM 179 CG GLU A 15 0.556 -0.769 2.149 1.00 0.00 C ATOM 180 CD GLU A 15 1.041 -1.599 3.329 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.058 -1.193 4.485 1.00 0.00 O ATOM 182 OE2 GLU A 15 1.473 -2.840 2.960 1.00 0.00 O ATOM 0 H GLU A 15 1.253 -0.631 -0.705 1.00 0.00 H new ATOM 0 HA GLU A 15 0.290 1.613 0.751 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.478 -0.498 1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.105 0.709 2.420 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.289 -0.153 2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.197 -1.430 1.360 1.00 0.00 H new ATOM 190 N ALA A 16 3.335 2.102 -0.446 1.00 0.00 N ATOM 191 CA ALA A 16 4.294 3.194 -0.754 1.00 0.00 C ATOM 192 C ALA A 16 3.737 4.389 -1.582 1.00 0.00 C ATOM 193 O ALA A 16 4.052 5.531 -1.249 1.00 0.00 O ATOM 194 CB ALA A 16 5.511 2.564 -1.444 1.00 0.00 C ATOM 0 H ALA A 16 3.578 1.209 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 16 4.552 3.659 0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.236 3.342 -1.684 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.969 1.834 -0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.193 2.069 -2.361 1.00 0.00 H new ATOM 200 N GLY A 17 2.884 4.147 -2.594 1.00 0.00 N ATOM 201 CA GLY A 17 2.053 5.219 -3.198 1.00 0.00 C ATOM 202 C GLY A 17 1.051 5.933 -2.268 1.00 0.00 C ATOM 203 O GLY A 17 0.987 7.165 -2.285 1.00 0.00 O ATOM 0 H GLY A 17 2.748 3.227 -3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.722 5.971 -3.617 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.496 4.788 -4.030 1.00 0.00 H new ATOM 207 N CYS A 18 0.308 5.184 -1.438 1.00 0.00 N ATOM 208 CA CYS A 18 -0.515 5.764 -0.358 1.00 0.00 C ATOM 209 C CYS A 18 0.225 6.582 0.737 1.00 0.00 C ATOM 210 O CYS A 18 -0.261 7.656 1.096 1.00 0.00 O ATOM 211 CB CYS A 18 -1.346 4.604 0.217 1.00 0.00 C ATOM 212 SG CYS A 18 -3.023 4.817 -0.381 1.00 0.00 S ATOM 0 H CYS A 18 0.259 4.167 -1.493 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.136 6.546 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.941 3.644 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.321 4.614 1.307 1.00 0.00 H new ATOM 217 N LYS A 19 1.381 6.120 1.236 1.00 0.00 N ATOM 218 CA LYS A 19 2.257 6.923 2.124 1.00 0.00 C ATOM 219 C LYS A 19 3.057 8.078 1.443 1.00 0.00 C ATOM 220 O LYS A 19 3.266 9.102 2.096 1.00 0.00 O ATOM 221 CB LYS A 19 3.171 5.905 2.845 1.00 0.00 C ATOM 222 CG LYS A 19 4.032 6.444 4.001 1.00 0.00 C ATOM 223 CD LYS A 19 3.185 6.959 5.173 1.00 0.00 C ATOM 224 CE LYS A 19 3.996 7.410 6.394 1.00 0.00 C ATOM 225 NZ LYS A 19 4.695 8.690 6.158 1.00 0.00 N ATOM 0 H LYS A 19 1.740 5.185 1.041 1.00 0.00 H new ATOM 0 HA LYS A 19 1.631 7.484 2.818 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.545 5.102 3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.836 5.461 2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.695 5.654 4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.666 7.251 3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.578 7.796 4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.496 6.172 5.481 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.331 7.514 7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.726 6.641 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.230 8.956 7.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.349 8.586 5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.998 9.431 5.942 1.00 0.00 H new ATOM 238 N GLY A 20 3.457 7.952 0.163 1.00 0.00 N ATOM 239 CA GLY A 20 3.945 9.102 -0.645 1.00 0.00 C ATOM 240 C GLY A 20 2.980 10.293 -0.836 1.00 0.00 C ATOM 241 O GLY A 20 3.392 11.441 -0.668 1.00 0.00 O ATOM 0 H GLY A 20 3.454 7.065 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.857 9.478 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.220 8.729 -1.632 1.00 0.00 H new ATOM 245 N LEU A 21 1.702 10.021 -1.128 1.00 0.00 N ATOM 246 CA LEU A 21 0.601 10.995 -0.905 1.00 0.00 C ATOM 247 C LEU A 21 0.344 11.386 0.606 1.00 0.00 C ATOM 248 O LEU A 21 0.078 12.555 0.886 1.00 0.00 O ATOM 249 CB LEU A 21 -0.699 10.388 -1.499 1.00 0.00 C ATOM 250 CG LEU A 21 -0.748 10.220 -3.035 1.00 0.00 C ATOM 251 CD1 LEU A 21 -1.972 9.366 -3.406 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.821 11.562 -3.769 1.00 0.00 C ATOM 0 H LEU A 21 1.393 9.132 -1.522 1.00 0.00 H new ATOM 0 HA LEU A 21 0.901 11.921 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.856 9.410 -1.045 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.537 11.018 -1.199 1.00 0.00 H new ATOM 0 HG LEU A 21 0.175 9.731 -3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.015 9.242 -4.488 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.891 8.388 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.880 9.862 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.853 11.387 -4.844 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.720 12.097 -3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.058 12.159 -3.525 1.00 0.00 H new ATOM 264 N GLY A 22 0.408 10.416 1.528 1.00 0.00 N ATOM 265 CA GLY A 22 0.249 10.641 2.980 1.00 0.00 C ATOM 266 C GLY A 22 -1.146 10.372 3.568 1.00 0.00 C ATOM 267 O GLY A 22 -1.621 11.186 4.360 1.00 0.00 O ATOM 0 H GLY A 22 0.574 9.439 1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.967 10.010 3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.517 11.675 3.196 1.00 0.00 H new ATOM 271 N LYS A 23 -1.792 9.255 3.182 1.00 0.00 N ATOM 272 CA LYS A 23 -3.246 9.067 3.412 1.00 0.00 C ATOM 273 C LYS A 23 -3.524 7.884 4.398 1.00 0.00 C ATOM 274 O LYS A 23 -3.594 8.130 5.604 1.00 0.00 O ATOM 275 CB LYS A 23 -3.995 8.948 2.063 1.00 0.00 C ATOM 276 CG LYS A 23 -3.807 10.025 0.983 1.00 0.00 C ATOM 277 CD LYS A 23 -3.900 11.473 1.465 1.00 0.00 C ATOM 278 CE LYS A 23 -4.214 12.485 0.354 1.00 0.00 C ATOM 279 NZ LYS A 23 -5.633 12.444 -0.061 1.00 0.00 N ATOM 0 H LYS A 23 -1.338 8.472 2.712 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.645 9.952 3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.715 7.992 1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.060 8.896 2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.833 9.879 0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.558 9.871 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.672 11.540 2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.957 11.749 1.937 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.968 13.489 0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.580 12.282 -0.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.795 13.145 -0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.863 11.494 -0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.240 12.664 0.754 1.00 0.00 H new ATOM 292 N SER A 24 -3.702 6.633 3.923 1.00 0.00 N ATOM 293 CA SER A 24 -3.943 5.459 4.796 1.00 0.00 C ATOM 294 C SER A 24 -3.624 4.134 4.034 1.00 0.00 C ATOM 295 O SER A 24 -3.975 3.959 2.860 1.00 0.00 O ATOM 296 CB SER A 24 -5.378 5.437 5.382 1.00 0.00 C ATOM 297 OG SER A 24 -6.394 5.270 4.397 1.00 0.00 O ATOM 0 H SER A 24 -3.683 6.406 2.929 1.00 0.00 H new ATOM 0 HA SER A 24 -3.264 5.545 5.645 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.452 4.628 6.109 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.556 6.368 5.921 1.00 0.00 H new ATOM 0 HG SER A 24 -7.273 5.263 4.831 1.00 0.00 H new ATOM 303 N MET A 25 -2.942 3.221 4.731 1.00 0.00 N ATOM 304 CA MET A 25 -2.388 1.983 4.139 1.00 0.00 C ATOM 305 C MET A 25 -3.089 0.744 4.781 1.00 0.00 C ATOM 306 O MET A 25 -2.815 0.385 5.931 1.00 0.00 O ATOM 307 CB MET A 25 -0.874 1.953 4.476 1.00 0.00 C ATOM 308 CG MET A 25 0.000 2.998 3.781 1.00 0.00 C ATOM 309 SD MET A 25 1.735 2.725 4.203 1.00 0.00 S ATOM 310 CE MET A 25 1.805 3.297 5.912 1.00 0.00 C ATOM 0 H MET A 25 -2.753 3.313 5.729 1.00 0.00 H new ATOM 0 HA MET A 25 -2.548 1.958 3.061 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.762 2.076 5.553 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.488 0.965 4.226 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.135 2.938 2.701 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.304 4.000 4.085 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.845 3.436 6.207 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.273 4.244 6.001 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.340 2.557 6.563 1.00 0.00 H new ATOM 320 N GLU A 26 -3.999 0.111 4.033 1.00 0.00 N ATOM 321 CA GLU A 26 -4.847 -0.989 4.575 1.00 0.00 C ATOM 322 C GLU A 26 -4.708 -2.285 3.707 1.00 0.00 C ATOM 323 O GLU A 26 -5.618 -2.667 2.963 1.00 0.00 O ATOM 324 CB GLU A 26 -6.313 -0.491 4.661 1.00 0.00 C ATOM 325 CG GLU A 26 -6.585 0.575 5.740 1.00 0.00 C ATOM 326 CD GLU A 26 -8.042 1.023 5.743 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.548 1.718 4.868 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.726 0.561 6.827 1.00 0.00 O ATOM 0 H GLU A 26 -4.177 0.331 3.053 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.513 -1.258 5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.598 -0.083 3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.960 -1.348 4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.327 0.174 6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.941 1.437 5.569 1.00 0.00 H new ATOM 336 N SER A 27 -3.559 -2.965 3.840 1.00 0.00 N ATOM 337 CA SER A 27 -3.273 -4.237 3.132 1.00 0.00 C ATOM 338 C SER A 27 -3.443 -5.516 3.989 1.00 0.00 C ATOM 339 O SER A 27 -3.285 -5.515 5.213 1.00 0.00 O ATOM 340 CB SER A 27 -1.888 -4.161 2.450 1.00 0.00 C ATOM 341 OG SER A 27 -0.821 -4.134 3.390 1.00 0.00 O ATOM 0 H SER A 27 -2.796 -2.654 4.441 1.00 0.00 H new ATOM 0 HA SER A 27 -4.043 -4.342 2.368 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.764 -5.019 1.789 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.842 -3.268 1.826 1.00 0.00 H new ATOM 0 HG SER A 27 0.006 -3.866 2.938 1.00 0.00 H new ATOM 347 N CYS A 28 -3.818 -6.612 3.301 1.00 0.00 N ATOM 348 CA CYS A 28 -4.226 -7.898 3.931 1.00 0.00 C ATOM 349 C CYS A 28 -5.489 -7.898 4.854 1.00 0.00 C ATOM 350 O CYS A 28 -5.684 -8.814 5.655 1.00 0.00 O ATOM 351 CB CYS A 28 -2.993 -8.575 4.545 1.00 0.00 C ATOM 352 SG CYS A 28 -3.141 -10.366 4.480 1.00 0.00 S ATOM 0 H CYS A 28 -3.849 -6.637 2.282 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.615 -8.507 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.097 -8.261 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.875 -8.254 5.580 1.00 0.00 H new ATOM 357 N GLN A 29 -6.382 -6.918 4.655 1.00 0.00 N ATOM 358 CA GLN A 29 -7.663 -6.785 5.407 1.00 0.00 C ATOM 359 C GLN A 29 -8.670 -7.952 5.167 1.00 0.00 C ATOM 360 O GLN A 29 -9.196 -8.514 6.129 1.00 0.00 O ATOM 361 CB GLN A 29 -8.194 -5.368 5.063 1.00 0.00 C ATOM 362 CG GLN A 29 -9.305 -4.814 5.975 1.00 0.00 C ATOM 363 CD GLN A 29 -10.730 -5.188 5.600 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.302 -6.157 6.083 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.381 -4.419 4.759 1.00 0.00 N ATOM 0 H GLN A 29 -6.245 -6.182 3.963 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.506 -6.878 6.482 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.354 -4.673 5.086 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.568 -5.382 4.039 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.117 -5.158 6.992 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.228 -3.727 5.987 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.919 -3.608 4.348 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.349 -4.633 4.517 1.00 0.00 H new ATOM 374 N GLY A 30 -8.846 -8.354 3.900 1.00 0.00 N ATOM 375 CA GLY A 30 -9.356 -9.708 3.571 1.00 0.00 C ATOM 376 C GLY A 30 -8.793 -10.225 2.240 1.00 0.00 C ATOM 377 O GLY A 30 -9.549 -10.387 1.282 1.00 0.00 O ATOM 0 H GLY A 30 -8.647 -7.772 3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.091 -10.400 4.370 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.444 -9.683 3.519 1.00 0.00 H new ATOM 381 N ASP A 31 -7.456 -10.411 2.167 1.00 0.00 N ATOM 382 CA ASP A 31 -6.703 -10.508 0.874 1.00 0.00 C ATOM 383 C ASP A 31 -7.008 -9.312 -0.095 1.00 0.00 C ATOM 384 O ASP A 31 -7.733 -9.453 -1.082 1.00 0.00 O ATOM 385 CB ASP A 31 -6.865 -11.887 0.198 1.00 0.00 C ATOM 386 CG ASP A 31 -6.229 -13.043 0.952 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.858 -13.861 1.613 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.875 -13.071 0.808 1.00 0.00 O ATOM 0 H ASP A 31 -6.862 -10.499 2.991 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.647 -10.421 1.128 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.928 -12.093 0.074 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.431 -11.840 -0.801 1.00 0.00 H new ATOM 394 N THR A 32 -6.568 -8.103 0.279 1.00 0.00 N ATOM 395 CA THR A 32 -7.066 -6.830 -0.320 1.00 0.00 C ATOM 396 C THR A 32 -6.129 -5.685 0.165 1.00 0.00 C ATOM 397 O THR A 32 -5.910 -5.530 1.371 1.00 0.00 O ATOM 398 CB THR A 32 -8.551 -6.548 0.081 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.412 -7.563 -0.427 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.125 -5.247 -0.465 1.00 0.00 C ATOM 0 H THR A 32 -5.860 -7.966 1.001 1.00 0.00 H new ATOM 0 HA THR A 32 -7.050 -6.900 -1.408 1.00 0.00 H new ATOM 0 HB THR A 32 -8.516 -6.505 1.170 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.900 -8.169 -1.002 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.158 -5.138 -0.135 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.536 -4.407 -0.097 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.092 -5.264 -1.554 1.00 0.00 H new ATOM 408 N CYS A 33 -5.639 -4.866 -0.778 1.00 0.00 N ATOM 409 CA CYS A 33 -4.997 -3.575 -0.447 1.00 0.00 C ATOM 410 C CYS A 33 -5.967 -2.411 -0.740 1.00 0.00 C ATOM 411 O CYS A 33 -6.144 -1.999 -1.889 1.00 0.00 O ATOM 412 CB CYS A 33 -3.656 -3.455 -1.180 1.00 0.00 C ATOM 413 SG CYS A 33 -2.834 -1.937 -0.652 1.00 0.00 S ATOM 0 H CYS A 33 -5.673 -5.071 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.773 -3.527 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.028 -4.319 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.816 -3.442 -2.258 1.00 0.00 H new ATOM 418 N LYS A 34 -6.577 -1.883 0.326 1.00 0.00 N ATOM 419 CA LYS A 34 -7.302 -0.592 0.280 1.00 0.00 C ATOM 420 C LYS A 34 -6.295 0.586 0.435 1.00 0.00 C ATOM 421 O LYS A 34 -5.896 0.963 1.542 1.00 0.00 O ATOM 422 CB LYS A 34 -8.390 -0.573 1.387 1.00 0.00 C ATOM 423 CG LYS A 34 -9.702 -1.250 0.952 1.00 0.00 C ATOM 424 CD LYS A 34 -10.727 -1.303 2.095 1.00 0.00 C ATOM 425 CE LYS A 34 -12.083 -1.905 1.685 1.00 0.00 C ATOM 426 NZ LYS A 34 -12.011 -3.353 1.387 1.00 0.00 N ATOM 0 H LYS A 34 -6.587 -2.329 1.243 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.799 -0.475 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.006 -1.075 2.275 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.596 0.460 1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.128 -0.707 0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.491 -2.262 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.313 -1.889 2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.888 -0.294 2.474 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.803 -1.741 2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.457 -1.378 0.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.521 -3.551 0.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.016 -3.637 1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.445 -3.890 2.165 1.00 0.00 H new ATOM 439 N CYS A 35 -5.892 1.156 -0.705 1.00 0.00 N ATOM 440 CA CYS A 35 -5.106 2.404 -0.734 1.00 0.00 C ATOM 441 C CYS A 35 -6.045 3.627 -0.889 1.00 0.00 C ATOM 442 O CYS A 35 -6.730 3.783 -1.906 1.00 0.00 O ATOM 443 CB CYS A 35 -4.083 2.302 -1.880 1.00 0.00 C ATOM 444 SG CYS A 35 -3.260 3.887 -2.135 1.00 0.00 S ATOM 0 H CYS A 35 -6.096 0.774 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.567 2.544 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.344 1.535 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.585 1.994 -2.797 1.00 0.00 H new ATOM 449 N LYS A 36 -6.029 4.519 0.110 1.00 0.00 N ATOM 450 CA LYS A 36 -6.667 5.853 -0.001 1.00 0.00 C ATOM 451 C LYS A 36 -5.843 6.820 -0.895 1.00 0.00 C ATOM 452 O LYS A 36 -4.745 7.251 -0.538 1.00 0.00 O ATOM 453 CB LYS A 36 -6.895 6.329 1.449 1.00 0.00 C ATOM 454 CG LYS A 36 -7.642 7.666 1.555 1.00 0.00 C ATOM 455 CD LYS A 36 -7.846 8.109 3.011 1.00 0.00 C ATOM 456 CE LYS A 36 -8.471 9.509 3.142 1.00 0.00 C ATOM 457 NZ LYS A 36 -7.505 10.585 2.827 1.00 0.00 N ATOM 0 H LYS A 36 -5.581 4.347 1.010 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.626 5.816 -0.519 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.458 5.566 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.930 6.423 1.946 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.084 8.434 1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.612 7.577 1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.485 7.385 3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.884 8.099 3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.329 9.586 2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.845 9.644 4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.970 11.510 2.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.698 10.530 3.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.167 10.473 1.850 1.00 0.00 H new ATOM 470 N ALA A 37 -6.394 7.130 -2.072 1.00 0.00 N ATOM 471 CA ALA A 37 -5.780 8.058 -3.037 1.00 0.00 C ATOM 472 C ALA A 37 -6.905 8.820 -3.754 1.00 0.00 C ATOM 473 O ALA A 37 -7.644 9.628 -3.184 1.00 0.00 O ATOM 474 CB ALA A 37 -4.928 7.227 -3.999 1.00 0.00 C ATOM 0 H ALA A 37 -7.284 6.744 -2.388 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.135 8.795 -2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.457 7.885 -4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.158 6.697 -3.438 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.561 6.506 -4.516 1.00 0.00 H new